2-(5-chloro-2-methoxypyridin-4-yl)-4,5-difluorophenol

• ChemBase编号: 783602
• 分子式: C12H8ClF2NO2
• 平均质量: 271.6472264
• 单一同位素质量: 271.02116262
• SMILES: c1(c2c(cnc(c2)OC)Cl)c(cc(c(c1)F)F)O
• Canonical SMILES: COc1ncc(c(c1)c1cc(F)c(cc1O)F)Cl
• InChI: InChI=1S/C12H8ClF2NO2/c1-18-12-3-6(8(13)5-16-12)7-2-9(14)10(15)4-11(7)17/h2-5,17H,1H3
• InChIKey: PAUFUMRRDAZAAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-methoxypyridin-4-yl)-4,5-difluorophenol
• IUPAC传统名: 2-(5-chloro-2-methoxypyridin-4-yl)-4,5-difluorophenol
• 别名: 2-(5-chloro-2-methoxypyridin-4-yl)-4,5-difluorophenol

理论计算性质

JChem

• Acid pKa: 7.8093576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.423347
• LogD (pH = 7.4): 3.2837403
• Log P: 3.4254682
• 摩尔折射率: 63.0325 cm^3
• 极化性: 24.811602 Å^3
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.44
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 2